Mrv0541 03191307072D          

 19 20  0  0  0  0            999 V2000
    0.0000   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  1  6  2  0  0  0  0
  8  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
 14 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017866

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)N\N=C\C1=N(=O)C2=C(C=CC=C2)N(=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+

> <INCHI_KEY>
OVGGLBAWFMIPPY-WUXMJOGZSA-N

> <FORMULA>
C11H10N4O4

> <MOLECULAR_WEIGHT>
262.2215

> <EXACT_MASS>
262.070204828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.59817971870804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-[(1E)-(1,4-dioxo-1λ⁵,4λ⁵-quinoxalin-2-yl)methylidene]methoxycarbohydrazide

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.7063662483333331

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.596716698002085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4190900945499356

> <JCHEM_POLAR_SURFACE_AREA>
101.60999999999999

> <JCHEM_REFRACTIVITY>
68.24199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbadox

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbadox

> <CAS>
6804-07-5

$$$$